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Betavulgaroside II

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 8731a694-bc92-46b0-b728-bad81dd68e47
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 7-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-2-(carboxymethoxy)-3,8-dihydroxy-2,4a,5,7,8,8a-hexahydropyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C7C(C(O6)C(=O)O)OC(C(O7)OCC(=O)O)(C(=O)O)O)O)C)C)C2C1)C)C(=O)O)C
SMILES (Isomeric) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C7C(C(O6)C(=O)O)OC(C(O7)OCC(=O)O)(C(=O)O)O)O)C)C)C2C1)C)C(=O)O)C
InChI InChI=1S/C41H60O15/c1-35(2)14-16-40(32(47)48)17-15-38(6)20(21(40)18-35)8-9-23-37(5)12-11-24(36(3,4)22(37)10-13-39(23,38)7)53-31-26(44)27-28(29(54-31)30(45)46)56-41(51,33(49)50)34(55-27)52-19-25(42)43/h8,21-24,26-29,31,34,44,51H,9-19H2,1-7H3,(H,42,43)(H,45,46)(H,47,48)(H,49,50)
InChI Key JZICHZJWNUYONS-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C41H60O15
Molecular Weight 792.90 g/mol
Exact Mass 792.39322120 g/mol
Topological Polar Surface Area (TPSA) 236.00 Ų
XlogP 4.90

Synonyms

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CHEBI:184425
7-[(8a-Carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-2-(carboxymethoxy)-3,8-dihydroxy-hexahydro-2H-pyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid
7-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-2-(carboxymethoxy)-3,8-dihydroxy-2,4a,5,7,8,8a-hexahydropyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid

2D Structure

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2D Structure of Betavulgaroside II

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.74% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.69% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 95.60% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.97% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.83% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.75% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.39% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.68% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.62% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 85.24% 91.19%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.72% 96.77%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.63% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.41% 86.33%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.71% 95.17%
CHEMBL5255 O00206 Toll-like receptor 4 81.52% 92.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.46% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.50% 89.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Beta vulgaris

Cross-Links

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PubChem 78422615
LOTUS LTS0074423
wikiData Q105137412